(2S,4S)-1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-4-amino-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 528120
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)Cc1c(c(c(cc1C)C)C(=O)C)C
• Canonical SMILES: N[C@H]1C[C@H](N(C1)Cc1c(C)cc(c(c1C)C(=O)C)C)C(=O)NC(C)C
• InChI: InChI=1S/C20H31N3O2/c1-11(2)22-20(25)18-8-16(21)9-23(18)10-17-12(3)7-13(4)19(14(17)5)15(6)24/h7,11,16,18H,8-10,21H2,1-6H3,(H,22,25)/t16-,18-/m0/s1
• InChIKey: JKLKXFQIAYJOCV-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-4-amino-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-4-amino-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-1-(3-acetyl-2,4,6-trimethylbenzyl)-4-amino-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.5320015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9722446
• LogD (pH = 7.4): 0.28825033
• Log P: 2.0438282
• 摩尔折射率: 102.3597 cm^3
• 极化性: 39.462177 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.6
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5